2027 Future Talent Program – Translational Sciences and Outsourcing – Intern

MSD Malaysia; South San Francisco (CA); On-site; USD 39,000 - 111,000; Full time

Job summary

MSD Malaysia is offering a 12-week internship in our Translational Sciences and Outsourcing (TSO) Data Science team within our Pharmacokinetics, Dynamics, Metabolism, and Bioanalytics (PDMB) department. The intern will contribute to AI/ML methods for pharmacokinetic curve prediction, collaborating with scientists to generate insights for decision-making across drug discovery and development.

The role emphasizes rigorous benchmarking, reproducible research, and collaboration with cross-functional

Qualifications

• PhD student in computational chemistry, cheminformatics, machine learning, computer science, computational biology, statistics, or a related field.
• Strong publication record in top-tier journals or ML conferences (e.g., ICML, NeurIPS).
• Strong Python programming skills with PyTorch or similar frameworks.

Responsibilities

• Analyze large-scale pharmacokinetic and molecular datasets for reproducible modeling.
• Implement and benchmark ML baselines and time-series or mechanistic models for PK curve prediction.
• Design evaluation settings to test generalization and data leakage across data sources.
• Collaborate with scientists to interpret results and contribute to reports or manuscripts.
• Document methods and results and contribute to a draft manuscript or technical report.
• Present project outcomes at the end-of-summer intern symposium.

Skills

Python programming

PyTorch

Machine learning

Data analysis

Education

PhD student in computational chemistry, cheminformatics, machine learning, computer science, computational biology, statistics, or related field

Tools

RDKit

Chemprop

Job description

Job Description The Future Talent Program features internships that last up to 12 weeks and will include one or more projects. These opportunities in our Research and Development Division can provide you with great development and a chance to see if we are the right company for your long-term goals. We are seeking a highly motivated intern student to join the Translational Sciences and Outsourcing (TSO) Data Science team within our Pharmacokinetics, Dynamics, Metabolism, and Bioanalytics (PDMB) department. The intern will contribute to the development and rigorous benchmarking of AI/ML methods for pharmacokinetic curve prediction, partnering with scientists to generate insights that support decision-making across drug discovery and development. The ideal candidate will combine strong machine learning implementation skills with scientific rigor, reproducible research practices, scientific curiosity, and a collaborative mindset, along with an interest in AI, pharmacokinetics, cheminformatics, and computational drug discovery. This internship provides an opportunity to apply modern AI/ML to large-scale pharmaceutical data, learn how computational methods are evaluated in an industrial research setting, and contribute to a reproducible, publication-oriented study with potential impact across the PDMB research portfolio.

Project Overview

The intern will benchmark existing AI/ML methods for predicting pharmacokinetic concentration-time profiles using a large-scale internal dataset. The project will determine how model choice, data-splitting strategy, chemical similarity, compound novelty, and variation across data sources affect predictive performance and prospective generalization. The work is scoped to produce a rigorous, reproducible benchmark study and, subject to scientific results and internal review, a paper suitable for submission to a peer-reviewed journal or scientific conference.

Primary Responsibilities

• Analyze large-scale pharmacokinetic and molecular datasets and prepare them for reproducible modeling and evaluation.
• Implement and benchmark classical machine learning baselines, molecular-structure-based models, and representative time-series or mechanism-informed approaches for pharmacokinetic curve prediction.
• Design and compare random, scaffold, time-based, and chemical-similarity-aware evaluation settings, and quantify performance across compound novelty levels to identify data leakage and limitations in prospective generalization.
• Collaborate with scientists to interpret results and ensure that benchmark conclusions are scientifically meaningful.
• Document methods and results and contribute to a draft manuscript or technical report.
• Present project outcomes at the end-of-summer intern symposium.

Required Skills

• PhD student in computational chemistry, cheminformatics, machine learning, computer science, computational biology, statistics, or a related field.
• A strong record of publication in top-tier, peer-reviewed scientific journals or machine learning conferences (e.g., ICML, ICLR, NeurIPS).
• Strong Python programming skills, with experience using machine learning or deep learning frameworks such as PyTorch or similar tools.
• Experience with model development and evaluation.
• Ability to work with complex scientific datasets, build reproducible analysis pipelines, and understand how data leakage and evaluation design affect model generalization.
• Demonstrated interest in preparing a publishable computational drug discovery benchmark, with experience in designing comparative studies, building reproducible research workflows, and clearly interpreting and communicating technical results.
• Strong communication skills and ability to summarize technical results clearly.

Preferred Skills

• Experience with pharmacokinetics, pharmacometrics, ADMET, or drug discovery.
• Familiarity with PK concepts such as concentration–time curves, AUC, Cmax, clearance, half-life, compartment models, and NCA.
• Experience with molecular representations and cheminformatics tools, including SMILES, molecular fingerprints, graph neural networks, Chemprop, Uni‑Mol, or RDKit; familiarity with molecular property prediction, QSAR, or ADME modeling is beneficial.
• Experience with molecular similarity analysis, such as Tanimoto similarity, scaffold splitting, chemical series clustering, or out-of-distribution evaluation.
• Experience with time-series modeling, ODE models, neural ODEs, or physics-informed machine learning.

Learning Opportunities

• Pharmacokinetics and its applications in drug discovery.
• Machine learning methods for concentration-time curve prediction.
• Molecular representations, similarity analysis, chemical clustering, and rigorous benchmark design.
• Reproducible research and cross-functional collaboration within a pharmaceutical research organization.
• Scientific writing, communication, and presentation skills.

Expected Deliverables

• A reproducible evaluation workflow with documented datasets, train/test splits, model configurations, metrics, and visualizations.
• A final presentation summarizing project objectives, methods, results, scientific conclusions, limitations, and recommended next steps.
• A draft manuscript describing the scientific question, benchmark design, comparative results, chemical‑novelty analyses, limitations, and conclusions, prepared with the project team and subject to internal publication review.

Please note that this position may be closed before the posted end date or may remain open longer, at the discretion of the company.

Salary range: The salary range for this role is $39,108 through $111,111.

Our company is committed to inclusion, ensuring that candidates can engage in a hiring process that exhibits their true capabilities. Please click here if you need an accommodation during the application or hiring process.

As an Equal Employment Opportunity Employer, we provide equal opportunities to all employees and applicants for employment and prohibit discrimination on the basis of race, color, age, religion, sex, sexual orientation, gender identity, national origin, protected veteran status, disability status or other applicable legally protected characteristics. As a federal contractor, we comply with all affirmative action requirements for protected veterans and individuals with disabilities. For more information about personal rights under the U.S. Equal Opportunity Employment laws, visit EEOC Know Your Rights EEOC GINA Supplement. We are proud to be a company that embraces the value of bringing together, talented, and committed people with diverse experiences, perspectives, skills and backgrounds. The fastest way to breakthrough innovation is when people with diverse ideas, broad experiences, backgrounds, and skills come together in an inclusive environment. We encourage our colleagues to respectfully challenge one another’s thinking and approach problems collectively. Learn more about your rights, including under California, Colorado and other US State Acts.

San Francisco Residents Only: We will consider qualified applicants with arrest and conviction records for employment in compliance with the San Francisco Fair Chance Ordinance.

Los Angeles Residents Only: We will consider for employment all qualified applicants, including those with criminal histories, in a manner consistent with the requirements of applicable state and local laws, including the City of Los Angeles’ Fair Chance Initiative for Hiring Ordinance.

Employee Status: Intern/Co-op (Fixed Term)

Relocation:

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Travel Requirements:

Flexible Work Arrangements: Not Applicable

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Job Posting End Date: 10/9/2026

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Our company is a global health care leader with a diversified portfolio of prescription medicines, vaccines and animal health products. The difference between potential and achievement lies in the spark that fuels innovation and inventiveness; this is the space where we have codified our legacy for over a century. Our success is backed by ethical integrity, forward momentum, and an inspiring mission to achieve new milestones in global healthcare.